S993-0799 Screening compound: 8-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-[(3-methylphenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

S993-0799 Screening compound: 8-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-[(3-methylphenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione
S993-0799 Screening compound: 8-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-[(3-methylphenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S993-0799
8-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-[(3-methylphenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S993-0799

Molecular Formula

C21H27N5O4S (C21 H27 N5 O4 S)

Compound Name

8-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-[(3-methylphenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

IUPAC name

8-[(12-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-[(3-methylphenyl)methyl]-decahydropyrazino[12-d][14]diazepine-14-dione

SMILES

Cc1nc(S(N(CCC2C(N(Cc3cc(C)ccc3)C3)=O)CCN2C3=O)(=O)=O)cn1C

InChI

InChI=1S/C21H27N5O4S/c1-15-5-4-6-17(11-15)12-24-14-20(27)26-10-9-25(8-7-18(26)21(24)28)31(29,30)19-13-23(3)16(2)22-19/h4-6,11,13,18H,7-10,12,14H2,1-3H3/t18-/m1/s1

InChI Key

XMLSMODLLLPGFG-GOSISDBHSA-N

MDL Number (MFCD)

MFCD32232698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.749

Distribution Coefficient, logD

0.749

Water Solubility, LogSw

-2.13

Polar Surface Area

77.503

Acid Dissociation Constant (pKa)

20.94

Base Dissociation Constant (pKb)

1.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S993-0799 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S993-0799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S993-0799?
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What is the minimum amount of S993-0799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S993-0799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S993-0799
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S993-0799 available by request